#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/14/2201435.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2201435_Fobs loop_ _publ_author_name 'Sethuraman, Velusamy' 'Stanley, Nithianantham' 'Thomas Muthiah, Packianathan' 'Karunakaran, Chandran' _publ_section_title ; Supramolecular self-assembly via inter-ligands hydrogen bonds in [Cu(H~2~O)~2~(NO~3~)~2~(tb)] (tb is thiabendazole) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m392 _journal_page_last m395 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.515 _cell_angle_gamma 90.000 _cell_length_a 7.5796 _cell_length_b 20.0650 _cell_length_c 10.6064 _exptl_crystal_F_000 860.00 _reflns_d_resolution_high 0.8421 _[local]_cod_data_source_file cv6120Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SETHU1 / P21/n ?' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.84 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 51005.71 50274.89 673.48 o 4 0 0 2611.22 3049.14 57.59 o 6 0 0 451.40 427.51 18.16 o 8 0 0 427.01 461.80 23.50 o 1 1 0 2858.48 2803.48 27.37 o 2 1 0 32002.14 31222.06 125.52 o 3 1 0 7645.50 8244.48 79.95 o 4 1 0 2789.47 2820.36 55.71 o 5 1 0 5.88 6.51 16.14 o 6 1 0 50.60 45.30 22.00 o 7 1 0 20.20 -3.84 25.58 o 8 1 0 9.02 25.91 26.36 o 0 2 0 790.00 907.00 13.17 o 1 2 0 7535.98 7378.28 46.14 o 2 2 0 34583.48 33890.19 132.86 o 3 2 0 5561.26 5487.26 67.02 o 4 2 0 3735.28 3644.67 64.20 o 5 2 0 2228.35 2334.02 60.38 o 6 2 0 731.82 738.60 22.20 o 7 2 0 678.04 687.47 24.15 o 8 2 0 6.29 43.03 26.17 o 1 3 0 4518.72 4196.51 38.24 o 2 3 0 7322.35 7470.63 63.75 o 3 3 0 6370.86 6279.65 71.99 o 4 3 0 375.41 412.48 13.28 o 5 3 0 2618.35 2741.12 64.94 o 6 3 0 223.52 188.45 15.36 o 7 3 0 974.58 906.20 26.56 o 8 3 0 299.94 289.94 22.07 o 0 4 0 3823.10 3929.17 36.06 o 1 4 0 965.52 835.57 20.00 o 2 4 0 4374.96 4014.32 48.94 o 3 4 0 11591.30 11731.56 99.29 o 4 4 0 5933.50 5860.76 83.02 o 5 4 0 1247.90 1246.42 36.40 o 6 4 0 5.80 27.27 21.55 o 7 4 0 157.27 157.14 16.47 o 8 4 0 31.88 32.22 31.05 o 1 5 0 25.42 17.90 9.76 o 2 5 0 11450.45 11008.83 83.81 o 3 5 0 38.87 12.63 14.06 o 4 5 0 545.18 572.91 16.15 o 5 5 0 399.09 356.55 16.34 o 6 5 0 3653.21 3657.92 86.38 o 7 5 0 86.04 92.82 15.95 o 8 5 0 47.90 30.14 31.96 o 0 6 0 132.78 122.58 5.92 o 1 6 0 7.75 13.28 9.70 o 2 6 0 1075.86 988.53 28.46 o 3 6 0 1.31 0.91 12.30 o 4 6 0 8453.21 8323.60 101.68 o 5 6 0 323.36 367.93 16.08 o 6 6 0 29.07 0.00 23.89 o 7 6 0 250.34 214.75 17.77 o 8 6 0 482.08 460.83 25.26 o 1 7 0 10549.90 10319.16 80.69 o 2 7 0 1822.77 1827.40 38.63 o 3 7 0 1609.54 1701.25 42.33 o 4 7 0 10.13 15.43 15.75 o 5 7 0 838.28 771.05 23.63 o 6 7 0 928.98 886.28 27.80 o 7 7 0 86.14 82.08 29.10 o 8 7 0 72.98 10.28 36.13 o 0 8 0 6610.50 6835.91 68.17 o 1 8 0 4482.96 4459.32 56.94 o 2 8 0 190.15 214.04 8.85 o 3 8 0 3107.33 2913.05 56.62 o 4 8 0 149.16 125.11 10.81 o 5 8 0 1207.59 1263.36 37.70 o 6 8 0 372.37 309.93 18.55 o 7 8 0 289.61 251.86 20.05 o 1 9 0 8777.60 8478.33 82.38 o 2 9 0 3711.04 3696.08 59.90 o 3 9 0 139.92 143.34 9.83 o 4 9 0 165.38 193.98 12.50 o 5 9 0 1627.53 1664.34 49.10 o 6 9 0 102.83 109.23 14.19 o 7 9 0 246.84 266.04 20.37 o 0 10 0 9245.86 9555.59 90.87 o 1 10 0 225.12 183.71 9.24 o 2 10 0 3.83 0.91 12.43 o 3 10 0 339.38 367.35 13.22 o 4 10 0 1939.62 1828.59 47.41 o 5 10 0 336.43 335.38 16.66 o 6 10 0 138.49 126.35 15.49 o 7 10 0 0.49 -9.11 27.60 o 1 11 0 15.96 10.28 13.80 o 2 11 0 4705.23 4504.71 71.51 o 3 11 0 286.06 291.57 13.21 o 4 11 0 28.28 37.30 21.22 o 5 11 0 31.25 33.78 19.59 o 6 11 0 1088.93 1096.78 31.97 o 7 11 0 32.31 51.55 29.62 o 0 12 0 19.83 6.05 12.63 o 1 12 0 1226.20 1279.75 33.99 o 2 12 0 2316.98 2543.92 57.26 o 3 12 0 1884.97 1803.45 52.23 o 4 12 0 2313.44 2351.28 66.50 o 5 12 0 243.74 290.59 16.40 o 6 12 0 126.70 103.50 31.38 o 7 12 0 47.96 81.95 29.29 o 1 13 0 1113.20 1106.34 34.45 o 2 13 0 639.19 610.48 18.75 o 3 13 0 826.74 793.64 23.44 o 4 13 0 7.50 6.38 23.37 o 5 13 0 663.25 688.77 22.72 o 6 13 0 47.92 17.18 30.33 o 7 13 0 181.32 154.14 19.85 o 0 14 0 1523.16 1629.63 41.87 o 1 14 0 2395.15 2368.19 58.82 o 2 14 0 1375.46 1419.59 42.65 o 3 14 0 399.69 421.32 16.08 o 4 14 0 2378.14 2305.17 68.71 o 5 14 0 162.93 139.43 15.75 o 6 14 0 105.40 95.88 31.44 o 1 15 0 40.15 31.50 22.26 o 2 15 0 819.96 855.62 26.17 o 3 15 0 203.91 206.29 13.67 o 4 15 0 1.23 55.20 23.17 o 5 15 0 197.76 205.50 17.45 o 6 15 0 650.62 678.28 27.86 o 0 16 0 1534.39 1575.51 45.06 o 1 16 0 9.10 -1.43 19.59 o 2 16 0 56.84 48.30 19.98 o 3 16 0 7.33 21.55 21.94 o 4 16 0 1051.04 1042.94 30.14 o 5 16 0 32.62 23.17 27.66 o 6 16 0 118.66 124.52 18.23 o 1 17 0 155.97 156.23 13.54 o 2 17 0 750.00 737.10 22.14 o 3 17 0 11.55 -12.50 23.50 o 4 17 0 4.27 -21.68 24.67 o 5 17 0 508.60 472.87 23.37 o 0 18 0 667.53 663.97 20.96 o 1 18 0 67.36 52.47 25.52 o 2 18 0 25.00 3.51 22.91 o 3 18 0 872.41 859.24 25.72 o 4 18 0 12.26 -30.72 30.72 o 5 18 0 296.69 276.53 21.42 o 1 19 0 353.70 308.43 19.72 o 2 19 0 98.71 101.74 13.34 o 3 19 0 513.76 518.38 23.04 o 4 19 0 22.75 50.58 25.71 o 5 19 0 148.14 130.58 18.62 o 0 20 0 1047.54 1104.33 34.77 o 1 20 0 2270.60 2290.93 64.60 o 2 20 0 30.94 50.06 24.60 o 3 20 0 146.16 129.73 16.92 o 4 20 0 119.70 141.32 17.97 o 1 21 0 31.39 24.47 31.57 o 2 21 0 1252.42 1257.88 33.73 o 3 21 0 344.55 281.87 22.20 o 4 21 0 72.91 56.31 30.53 o 0 22 0 889.79 875.38 29.23 o 1 22 0 280.22 268.52 20.18 o 2 22 0 41.62 27.27 30.98 o 3 22 0 2.48 2.41 30.66 o 1 23 0 396.49 397.48 24.41 o 2 23 0 17.71 2.41 30.85 o -7 0 1 1949.20 1836.56 58.41 o -5 0 1 72.81 59.04 10.28 o -3 0 1 11239.98 11215.87 87.44 o -1 0 1 3430.57 3506.60 30.01 o 1 0 1 2729.64 2626.36 30.48 o 3 0 1 309.20 297.18 10.22 o 5 0 1 2135.04 2215.11 59.33 o 7 0 1 34.55 30.46 27.47 o -8 1 1 114.08 79.22 33.20 o -7 1 1 55.24 41.14 25.78 o -6 1 1 200.27 207.46 14.00 o -5 1 1 2055.61 2108.36 54.51 o -4 1 1 1827.46 1653.91 42.34 o -3 1 1 1447.54 1504.74 35.24 o -2 1 1 4933.33 5005.34 47.03 o -1 1 1 4897.52 4655.11 33.99 o 0 1 1 10397.52 10617.93 117.77 o 1 1 1 2819.62 3125.31 34.00 o 2 1 1 2.59 18.62 9.05 o 3 1 1 9397.28 9533.42 90.63 o 4 1 1 14.50 4.36 14.39 o 5 1 1 228.62 265.14 13.74 o 6 1 1 235.40 261.16 15.88 o 7 1 1 568.65 588.24 24.09 o 8 1 1 106.73 115.80 18.23 o -8 2 1 41.46 62.16 30.14 o -7 2 1 259.71 255.70 17.45 o -6 2 1 895.85 943.65 26.82 o -5 2 1 7.07 -20.05 20.05 o -4 2 1 4237.49 4107.21 67.02 o -3 2 1 5002.23 5070.39 61.46 o -2 2 1 19553.02 19282.62 93.85 o -1 2 1 481.50 443.45 12.90 o 0 2 1 1969.65 2123.59 16.33 o 1 2 1 1526.31 1694.69 26.72 o 2 2 1 41.14 10.68 10.41 o 3 2 1 1703.77 1890.22 42.86 o 4 2 1 1193.03 1186.17 34.71 o 5 2 1 194.06 213.32 13.54 o 6 2 1 1253.27 1412.90 43.30 o 7 2 1 77.44 39.58 27.60 o 8 2 1 5.47 40.10 32.29 o -8 3 1 68.10 94.71 17.18 o -7 3 1 6.36 9.76 24.80 o -6 3 1 2467.32 2389.26 68.19 o -5 3 1 171.68 167.23 12.04 o -4 3 1 14070.18 13831.03 120.10 o -3 3 1 18.97 49.86 6.44 o -2 3 1 873.95 1018.73 24.10 o -1 3 1 1681.66 1727.82 24.77 o 0 3 1 3119.42 3167.78 22.02 o 1 3 1 542.11 612.06 17.65 o 2 3 1 8409.66 8316.27 73.03 o 3 3 1 233.56 237.67 9.44 o 4 3 1 1953.10 1905.38 50.74 o 5 3 1 445.63 469.17 17.25 o 6 3 1 405.41 393.19 18.42 o 7 3 1 43.34 62.94 14.58 o 8 3 1 118.30 129.60 18.62 o -8 4 1 883.30 812.09 30.21 o -7 4 1 494.29 512.00 22.39 o -6 4 1 2579.06 2455.88 70.47 o -5 4 1 142.85 141.52 12.11 o -4 4 1 881.76 908.89 26.96 o -3 4 1 13239.52 13345.61 101.67 o -2 4 1 682.25 800.75 22.34 o -1 4 1 28583.16 29244.18 107.25 o 0 4 1 21924.92 22280.79 64.03 o 1 4 1 524.17 470.00 13.61 o 2 4 1 4652.06 4409.07 55.07 o 3 4 1 108.84 124.40 8.40 o 4 4 1 87.72 76.03 9.24 o 5 4 1 1636.14 1585.14 47.47 o 6 4 1 242.31 282.12 16.79 o 7 4 1 141.64 150.69 16.21 o 8 4 1 26.20 61.90 29.62 o -8 5 1 361.34 345.27 23.76 o -7 5 1 23.22 34.04 23.43 o -6 5 1 792.41 750.78 22.46 o -5 5 1 6849.80 6712.54 100.50 o -4 5 1 3831.56 3997.02 67.19 o -3 5 1 1639.99 1693.41 38.63 o -2 5 1 596.32 577.68 18.36 o -1 5 1 10631.57 10063.11 68.24 o 0 5 1 4552.23 4506.13 81.20 o 1 5 1 873.82 856.67 22.99 o 2 5 1 5127.04 5506.12 63.68 o 3 5 1 1488.60 1495.73 40.12 o 4 5 1 1196.27 1189.40 36.86 o 5 5 1 0.87 -9.18 21.87 o 6 5 1 11.16 54.74 19.46 o 7 5 1 395.62 427.69 21.94 o 8 5 1 97.13 88.92 32.48 o -8 6 1 121.06 110.66 18.23 o -7 6 1 688.86 632.98 25.00 o -6 6 1 1960.11 1937.83 54.70 o -5 6 1 85.26 108.97 11.46 o -4 6 1 45.72 62.03 8.46 o -3 6 1 8955.53 8784.26 87.53 o -2 6 1 971.18 974.95 27.22 o -1 6 1 85.48 77.20 5.66 o 0 6 1 521.06 557.01 22.27 o 1 6 1 8076.54 8032.01 70.34 o 2 6 1 295.28 280.39 9.44 o 3 6 1 560.38 553.52 17.25 o 4 6 1 1890.34 1780.47 50.80 o 5 6 1 794.14 763.29 23.44 o 6 6 1 971.78 936.55 30.21 o 7 6 1 89.88 38.01 28.97 o -8 7 1 476.55 437.39 26.10 o -7 7 1 127.79 113.07 16.60 o -6 7 1 148.94 89.11 28.77 o -5 7 1 303.35 285.32 14.32 o -4 7 1 3617.28 3607.24 66.79 o -3 7 1 1990.82 2147.20 45.60 o -2 7 1 2756.52 2673.78 44.84 o -1 7 1 15222.57 15515.27 97.80 o 0 7 1 391.23 343.14 7.33 o 1 7 1 326.71 394.32 12.43 o 2 7 1 380.87 397.45 11.72 o 3 7 1 14.91 20.50 15.17 o 4 7 1 2421.18 2376.78 60.45 o 5 7 1 10.73 28.58 19.01 o 6 7 1 67.08 13.28 27.14 o 7 7 1 70.92 74.40 16.53 o -8 8 1 17.03 19.98 30.66 o -7 8 1 306.96 230.05 20.57 o -6 8 1 609.43 579.85 21.22 o -5 8 1 453.76 464.68 17.12 o -4 8 1 1163.37 1138.79 31.97 o -3 8 1 268.00 292.42 11.13 o -2 8 1 2066.09 2100.13 42.80 o -1 8 1 2541.23 2428.99 42.68 o 0 8 1 2902.18 2923.06 32.63 o 1 8 1 216.10 180.06 8.27 o 2 8 1 18042.52 17941.16 128.25 o 3 8 1 123.87 105.65 9.05 o 4 8 1 567.25 512.48 17.06 o 5 8 1 0.14 -8.14 19.98 o 6 8 1 80.06 65.68 27.47 o 7 8 1 14.02 2.28 30.66 o -8 9 1 374.96 421.96 25.13 o -7 9 1 166.04 171.13 18.81 o -6 9 1 5.63 -21.22 24.54 o -5 9 1 597.28 610.52 19.07 o -4 9 1 5.27 29.68 15.49 o -3 9 1 957.06 951.55 27.28 o -2 9 1 10904.50 10901.11 98.82 o -1 9 1 643.23 619.52 17.19 o 0 9 1 3433.56 3785.55 92.53 o 1 9 1 10.17 -10.61 11.78 o 2 9 1 111.22 78.11 8.27 o 3 9 1 1332.67 1265.84 35.75 o 4 9 1 1613.99 1616.93 44.67 o 5 9 1 162.70 140.21 13.87 o 6 9 1 163.53 159.55 15.75 o 7 9 1 46.98 73.23 30.14 o -7 10 1 691.98 684.80 27.54 o -6 10 1 240.73 246.19 16.86 o -5 10 1 453.55 424.77 17.58 o -4 10 1 370.25 377.77 15.10 o -3 10 1 2763.36 2817.04 58.76 o -2 10 1 2.29 24.67 13.02 o -1 10 1 365.36 396.73 11.59 o 0 10 1 82.81 70.62 13.08 o 1 10 1 5817.64 5476.65 71.95 o 2 10 1 1557.43 1437.25 37.19 o 3 10 1 10.07 7.29 14.58 o 4 10 1 400.73 404.00 16.34 o 5 10 1 326.09 300.03 16.40 o 6 10 1 5.41 20.57 25.00 o 7 10 1 6.90 -30.27 30.27 o -7 11 1 3.03 -6.77 27.14 o -6 11 1 97.92 115.67 13.34 o -5 11 1 1416.39 1353.19 41.54 o -4 11 1 270.49 292.61 13.87 o -3 11 1 117.73 129.02 10.09 o -2 11 1 23.90 -5.21 16.47 o -1 11 1 6538.08 6456.76 79.85 o 0 11 1 8848.74 9183.10 67.45 o 1 11 1 42.01 36.97 8.20 o 2 11 1 143.61 176.73 11.00 o 3 11 1 551.34 533.58 16.60 o 4 11 1 10.99 -6.05 20.50 o 5 11 1 0.21 17.90 19.46 o 6 11 1 47.51 65.61 25.97 o 7 11 1 383.16 357.05 23.96 o -7 12 1 69.40 85.27 29.42 o -6 12 1 5.93 43.68 23.63 o -5 12 1 50.69 18.62 22.65 o -4 12 1 112.65 87.42 11.78 o -3 12 1 97.55 95.49 10.48 o -2 12 1 2316.74 2410.47 56.28 o -1 12 1 222.13 284.08 11.78 o 0 12 1 1341.19 1220.16 24.47 o 1 12 1 6014.44 5992.09 83.54 o 2 12 1 2593.96 2451.77 58.89 o 3 12 1 1.59 5.40 16.73 o 4 12 1 2.37 1.56 19.20 o 5 12 1 247.93 235.91 16.34 o 6 12 1 46.19 65.48 26.75 o 7 12 1 0.44 -32.35 32.35 o -7 13 1 6.20 -23.82 28.18 o -6 13 1 3.49 32.94 24.08 o -5 13 1 113.22 124.33 14.19 o -4 13 1 66.03 70.89 22.85 o -3 13 1 52.66 63.86 19.27 o -2 13 1 424.37 409.74 15.88 o -1 13 1 0.94 -15.82 15.82 o 0 13 1 6130.20 6121.41 65.47 o 1 13 1 773.00 777.63 24.74 o 2 13 1 2277.20 2462.59 60.51 o 3 13 1 168.68 195.54 13.02 o 4 13 1 1085.62 1053.84 32.03 o 5 13 1 3.99 17.51 23.56 o 6 13 1 42.77 27.14 28.25 o -7 14 1 3.82 52.01 26.10 o -6 14 1 420.51 397.03 21.74 o -5 14 1 8.51 -16.73 23.89 o -4 14 1 24.18 32.61 20.89 o -3 14 1 1558.22 1572.84 44.74 o -2 14 1 1488.30 1510.41 42.91 o -1 14 1 28.61 31.31 19.66 o 0 14 1 1451.65 1520.62 49.59 o 1 14 1 466.16 406.62 15.62 o 2 14 1 457.28 461.75 17.77 o 3 14 1 1450.38 1342.27 39.52 o 4 14 1 255.85 255.63 15.95 o 5 14 1 86.82 75.05 27.73 o 6 14 1 72.35 86.64 30.92 o -6 15 1 216.02 205.24 19.92 o -5 15 1 329.76 364.08 20.83 o -4 15 1 460.96 457.58 18.55 o -3 15 1 1.12 0.00 19.01 o -2 15 1 36.57 -1.37 21.94 o -1 15 1 2906.05 2804.07 64.82 o 0 15 1 275.72 287.34 10.10 o 1 15 1 1050.22 961.60 27.41 o 2 15 1 567.43 567.94 18.75 o 3 15 1 741.32 720.63 21.81 o 4 15 1 41.91 -3.71 26.04 o 5 15 1 0.63 -28.51 28.51 o 6 15 1 87.09 108.64 17.90 o -6 16 1 266.69 298.66 20.44 o -5 16 1 484.83 445.92 23.11 o -4 16 1 382.12 365.72 18.62 o -3 16 1 373.78 378.67 17.19 o -2 16 1 1473.34 1486.96 45.97 o -1 16 1 359.66 350.49 15.88 o 0 16 1 882.94 934.91 19.02 o 1 16 1 2016.09 2176.83 62.39 o 2 16 1 2423.39 2327.90 66.17 o 3 16 1 294.68 294.50 16.27 o 4 16 1 245.21 239.36 18.36 o 5 16 1 884.25 944.78 30.21 o 6 16 1 10.80 37.82 29.94 o -6 17 1 67.22 36.52 34.50 o -5 17 1 703.26 675.10 26.69 o -4 17 1 129.84 134.87 16.92 o -3 17 1 303.74 290.85 16.93 o -2 17 1 442.94 412.40 20.96 o -1 17 1 48.34 53.77 12.04 o 0 17 1 204.54 207.54 10.10 o 1 17 1 2.24 1.56 20.31 o 2 17 1 148.21 139.50 13.87 o 3 17 1 1980.22 2015.05 58.22 o 4 17 1 791.08 804.01 27.93 o 5 17 1 45.95 41.46 31.37 o -5 18 1 12.33 22.52 29.03 o -4 18 1 1104.87 1160.91 33.46 o -3 18 1 242.96 256.93 16.86 o -2 18 1 2509.98 2547.33 72.75 o -1 18 1 0.39 47.32 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